Replication data for "Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase : Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access"
This Dataset contains the Cartesian coordinates file corresponding to the geometries optimized at the QM(B3LYP)/AMBER20 for the complete reaction mechanism (in pdb format) of the arachidonic acid conversion into leukotriene A4 catalyzed by Human 5-Lipoxygenase. It includes the hydroperoxidation and...
| Autores: | , , |
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| Formato: | conjunto de datos |
| Fecha de publicación: | 2024 |
| País: | España |
| Recursos: | Consorci de Serveis Universitaris de Catalunya (CSUC) |
| Repositorio: | CORA.Repositori de Dades de Recerca |
| OAI Identifier: | oai:dnet:cora.rdr____::9f5674356b0f9566b4f2a5eec88cde18 |
| Acesso em linha: | https://doi.org/10.34810/DATA1129 |
| Access Level: | acceso abierto |
| Palavra-chave: | Medicine, Health and Life Sciences Cartesian coordinates Minimum energy structures Transition state structures Human 5-Lipoxygenase Leukotriene A4 |
| Resumo: | This Dataset contains the Cartesian coordinates file corresponding to the geometries optimized at the QM(B3LYP)/AMBER20 for the complete reaction mechanism (in pdb format) of the arachidonic acid conversion into leukotriene A4 catalyzed by Human 5-Lipoxygenase. It includes the hydroperoxidation and the epoxidation mechanisms. |
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